benzylidene(dichloro)ruthenium;bis(pyridine);1-(2,4,6-trimethylphenyl)-2,3-dihydropyrrol-2-ide

C30H32Cl2N3Ru- — CID 59566369

IUPACbenzylidene(dichloro)ruthenium;bis(pyridine);1-(2,4,6-trimethylphenyl)-2,3-dihydropyrrol-2-ide
SMILESCc1cc(C)c(N2C=CC[CH-]2)c(C)c1.Cl[Ru](Cl)=Cc1ccccc1.c1ccncc1.c1ccncc1
InChIInChI=1S/C13H16N.C7H6.2C5H5N.2ClH.Ru/c1-10-8-11(2)13(12(3)9-10)14-6-4-5-7-14;1-7-5-3-2-4-6-7;2*1-2-4-6-5-3-1;;;/h4,6-9H,5H2,1-3H3;1-6H;2*1-5H;2*1H;/q-1;;;;;;+2/p-2
InChIKeyQFEVKECRQZFTDE-UHFFFAOYSA-L
MW606.58 g/mol
LogP8.42
Rot. Bonds2

About benzylidene(dichloro)ruthenium;bis(pyridine);1-(2,4,6-trimethylphenyl)-2,3-dihydropyrrol-2-ide

benzylidene(dichloro)ruthenium;bis(pyridine);1-(2,4,6-trimethylphenyl)-2,3-dihydropyrrol-2-ide (PubChem CID 59566369) has the molecular formula C30H32Cl2N3Ru- and a molecular weight of 606.58 g/mol. Its IUPAC name is benzylidene(dichloro)ruthenium;bis(pyridine);1-(2,4,6-trimethylphenyl)-2,3-dihydropyrrol-2-ide.

Molecular Properties

Compound Namebenzylidene(dichloro)ruthenium;bis(pyridine);1-(2,4,6-trimethylphenyl)-2,3-dihydropyrrol-2-ide
PubChem CID59566369
Molecular FormulaC30H32Cl2N3Ru-
Molecular Weight606.58 g/mol
Exact Mass606.10
IUPAC Namebenzylidene(dichloro)ruthenium;bis(pyridine);1-(2,4,6-trimethylphenyl)-2,3-dihydropyrrol-2-ide
SMILESCc1cc(C)c(N2C=CC[CH-]2)c(C)c1.Cl[Ru](Cl)=Cc1ccccc1.c1ccncc1.c1ccncc1
InChIInChI=1S/C13H16N.C7H6.2C5H5N.2ClH.Ru/c1-10-8-11(2)13(12(3)9-10)14-6-4-5-7-14;1-7-5-3-2-4-6-7;2*1-2-4-6-5-3-1;;;/h4,6-9H,5H2,1-3H3;1-6H;2*1-5H;2*1H;/q-1;;;;;;+2/p-2
InChIKeyQFEVKECRQZFTDE-UHFFFAOYSA-L
XLogP8.42
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.58
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

tris(benzylidene(dichloro)ruthenium);1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);bis(3-bromopyridine);tetrakis(pyridine)
CID 161349957
benzylidene(dichloro)ruthenium;bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);dichloro(ethoxymethylidene)ruthenium;dimethylphosphane;bis(pyridine)
CID 162285779
hexakis(benzylidene(dichloro)ruthenium);bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide);tetrakis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);tetrakis(3-bromopyridine);methane;bis(4-methylpyridine);bis(4-phenylpyridine);tetrakis(pyridine)
CID 159401909
tetrakis(benzylidene(dichloro)ruthenium);bis(1,3-bis(4-methoxy-2,6-dimethylphenyl)-2H-imidazol-2-ide);bis(1,3-bis(4-methoxy-2,6-dimethylphenyl)imidazolidin-2-ide);bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide);bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide)
CID 165091824
benzylidene(dichloro)ruthenium;bis(1,3-bis(4-methoxy-2,6-dimethylphenyl)-2H-imidazol-2-ide)
CID 153475090
benzylidene(dichloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-2-ide;carbanide
CID 21029728
benzylidene(dichloro)ruthenium;carbanide;4,5-diphenyl-1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide
CID 21029729
bis(benzylidene(dichloro)ruthenium);1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;carbanide;dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium
CID 160554229
benzylidene(dichloro)ruthenium;2-methanidyl-1,3-bis(2,4,6-trimethylphenyl)imidazolidine;tricyclohexylphosphanium
CID 59130198
benzylidene(dichloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;methane;tricyclohexylphosphanium
CID 161205755
octakis(benzylidene(dichloro)ruthenium);1,3-bis(2,4,6-trimethylphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-2-ide;1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;pentakis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);tris(3-bromopyridine);dichloro(3-methylbut-2-enylidene)ruthenium;bis(4,5-diphenyl-1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);tetrakis(4-methylpyridine);tris(4-phenylpyridine);bis(pyridine)
CID 161407226
benzylidene(dichloro)ruthenium;bis(3-bromopyridine);dichloro(quinoxalin-5-ylmethylidene)ruthenium;5-ethenylquinoxaline;bis(1-(2,4,6-trimethylphenyl)pyrrolidin-5-ide)
CID 159934020

Frequently Asked Questions

What is the IUPAC name of benzylidene(dichloro)ruthenium;bis(pyridine);1-(2,4,6-trimethylphenyl)-2,3-dihydropyrrol-2-ide?
The IUPAC name of benzylidene(dichloro)ruthenium;bis(pyridine);1-(2,4,6-trimethylphenyl)-2,3-dihydropyrrol-2-ide (CID 59566369) is benzylidene(dichloro)ruthenium;bis(pyridine);1-(2,4,6-trimethylphenyl)-2,3-dihydropyrrol-2-ide.
What is the SMILES notation for benzylidene(dichloro)ruthenium;bis(pyridine);1-(2,4,6-trimethylphenyl)-2,3-dihydropyrrol-2-ide?
The canonical SMILES for benzylidene(dichloro)ruthenium;bis(pyridine);1-(2,4,6-trimethylphenyl)-2,3-dihydropyrrol-2-ide is Cc1cc(C)c(N2C=CC[CH-]2)c(C)c1.Cl[Ru](Cl)=Cc1ccccc1.c1ccncc1.c1ccncc1.
What is the InChIKey of benzylidene(dichloro)ruthenium;bis(pyridine);1-(2,4,6-trimethylphenyl)-2,3-dihydropyrrol-2-ide?
The InChIKey is QFEVKECRQZFTDE-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H16N.C7H6.2C5H5N.2ClH.Ru/c1-10-8-11(2)13(12(3)9-10)14-6-4-5-7-14;1-7-5-3-2-4-6-7;2*1-2-4-6-5-3-1;;;/h4,6-9H,5H2,1-3H3;1-6H;2*1-5H;2*1H;/q-1;;;;;;+2/p-2.
What are the key properties of benzylidene(dichloro)ruthenium;bis(pyridine);1-(2,4,6-trimethylphenyl)-2,3-dihydropyrrol-2-ide?
benzylidene(dichloro)ruthenium;bis(pyridine);1-(2,4,6-trimethylphenyl)-2,3-dihydropyrrol-2-ide has a molecular weight of 606.58 g/mol, XLogP of 8.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzylidene(dichloro)ruthenium;bis(pyridine);1-(2,4,6-trimethylphenyl)-2,3-dihydropyrrol-2-ide is sourced from PubChem (CID 59566369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).